(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C20H15ClF3N3O4 — CID 71815256

IUPAC(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C1Nc2ccc(N3CC[C@@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2C1(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-11-5-10(6-12(22)7-11)9-25-16(28)19(31)3-4-27(18(19)30)13-1-2-15-14(8-13)20(23,24)17(29)26-15/h1-2,5-8,31H,3-4,9H2,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyWMSSYMVFCIWWQV-LJQANCHMSA-N
MW453.80 g/mol
LogP2.31
Rot. Bonds4

About (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 71815256) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID71815256
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C1Nc2ccc(N3CC[C@@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2C1(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-11-5-10(6-12(22)7-11)9-25-16(28)19(31)3-4-27(18(19)30)13-1-2-15-14(8-13)20(23,24)17(29)26-15/h1-2,5-8,31H,3-4,9H2,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyWMSSYMVFCIWWQV-LJQANCHMSA-N
XLogP2.31
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 71815256) is (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C1Nc2ccc(N3CC[C@@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)cc2C1(F)F.
What is the InChIKey of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WMSSYMVFCIWWQV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-11-5-10(6-12(22)7-11)9-25-16(28)19(31)3-4-27(18(19)30)13-1-2-15-14(8-13)20(23,24)17(29)26-15/h1-2,5-8,31H,3-4,9H2,(H,25,28)(H,26,29)/t19-/m1/s1.
What are the key properties of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 453.80 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71815256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).